(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid

C24H26N2O5 — CID 11774537

IUPAC(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
SMILESCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H26N2O5/c1-4-30-26-16(2)21(24(27)28)14-18-10-12-20(13-11-18)29-15-22-17(3)31-23(25-22)19-8-6-5-7-9-19/h5-13,21H,4,14-15H2,1-3H3,(H,27,28)/b26-16+
InChIKeyPPFAWXJDMFHVLA-WGOQTCKBSA-N
MW422.48 g/mol
LogP4.88
Rot. Bonds10

About (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid

(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid (PubChem CID 11774537) has the molecular formula C24H26N2O5 and a molecular weight of 422.48 g/mol. Its IUPAC name is (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
PubChem CID11774537
Molecular FormulaC24H26N2O5
Molecular Weight422.48 g/mol
Exact Mass422.18
IUPAC Name(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid
SMILESCCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
InChIInChI=1S/C24H26N2O5/c1-4-30-26-16(2)21(24(27)28)14-18-10-12-20(13-11-18)29-15-22-17(3)31-23(25-22)19-8-6-5-7-9-19/h5-13,21H,4,14-15H2,1-3H3,(H,27,28)/b26-16+
InChIKeyPPFAWXJDMFHVLA-WGOQTCKBSA-N
XLogP4.88
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The IUPAC name of (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid (CID 11774537) is (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid is CCO/N=C(\C)C(Cc1ccc(OCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O.
What is the InChIKey of (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
The InChIKey is PPFAWXJDMFHVLA-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H26N2O5/c1-4-30-26-16(2)21(24(27)28)14-18-10-12-20(13-11-18)29-15-22-17(3)31-23(25-22)19-8-6-5-7-9-19/h5-13,21H,4,14-15H2,1-3H3,(H,27,28)/b26-16+.
What are the key properties of (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid?
(3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid has a molecular weight of 422.48 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethoxyimino-2-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 11774537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).